11-{[(3,5-difluorophenyl)methyl]amino}-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 724979
• 分子式: C22H21F2N5OS
• 平均质量: 441.4968464
• 单一同位素质量: 441.14348776
• SMILES: c12c(ncn(c1=O)Cc1cn(nc1)C)sc1c2CCC(C1)NCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CNC2CCc3c(C2)sc2c3c(=O)n(cn2)Cc2cnn(c2)C)cc(c1)F
• InChI: InChI=1S/C22H21F2N5OS/c1-28-10-14(9-27-28)11-29-12-26-21-20(22(29)30)18-3-2-17(7-19(18)31-21)25-8-13-4-15(23)6-16(24)5-13/h4-6,9-10,12,17,25H,2-3,7-8,11H2,1H3
• InChIKey: FHGVKHLQYUEGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3,5-difluorophenyl)methyl]amino}-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-{[(3,5-difluorophenyl)methyl]amino}-4-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3,5-difluorobenzyl)amino]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47222555
• LogD (pH = 7.4): 1.80373
• Log P: 3.5807397
• 摩尔折射率: 128.1015 cm^3
• 极化性: 42.52822 Å^3
• 极化表面积: 62.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.74
• 极化表面积: 64.74 Å^2